tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate

C23H32N4O4 — CID 145012257

IUPACtert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate
SMILESC=C(OC)C1CN(C(=O)NCCCNC(=O)OC(C)(C)C)Cc2[nH]c3ccccc3c21
InChIInChI=1S/C23H32N4O4/c1-15(30-5)17-13-27(14-19-20(17)16-9-6-7-10-18(16)26-19)21(28)24-11-8-12-25-22(29)31-23(2,3)4/h6-7,9-10,17,26H,1,8,11-14H2,2-5H3,(H,24,28)(H,25,29)
InChIKeyGTAOBROPLKNDDS-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.85
Rot. Bonds6

About tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate (PubChem CID 145012257) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate
PubChem CID145012257
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Nametert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate
SMILESC=C(OC)C1CN(C(=O)NCCCNC(=O)OC(C)(C)C)Cc2[nH]c3ccccc3c21
InChIInChI=1S/C23H32N4O4/c1-15(30-5)17-13-27(14-19-20(17)16-9-6-7-10-18(16)26-19)21(28)24-11-8-12-25-22(29)31-23(2,3)4/h6-7,9-10,17,26H,1,8,11-14H2,2-5H3,(H,24,28)(H,25,29)
InChIKeyGTAOBROPLKNDDS-UHFFFAOYSA-N
XLogP3.85
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 118868560
methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 118868557
methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate
CID 132534422
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid
CID 90182349
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate
CID 118884495
tert-butyl N-[6-[[2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]hexyl]carbamate
CID 118334826
tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110457308
tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 71615605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate (CID 145012257) is tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate is C=C(OC)C1CN(C(=O)NCCCNC(=O)OC(C)(C)C)Cc2[nH]c3ccccc3c21.
What is the InChIKey of tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate?
The InChIKey is GTAOBROPLKNDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-15(30-5)17-13-27(14-19-20(17)16-9-6-7-10-18(16)26-19)21(28)24-11-8-12-25-22(29)31-23(2,3)4/h6-7,9-10,17,26H,1,8,11-14H2,2-5H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate has a molecular weight of 428.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 145012257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).